1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea

C16H18N4S2 — CID 88817673

IUPAC1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea
SMILESCNC(=S)N(C)N(C(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N4S2/c1-17-15(21)19(2)20(14-11-7-4-8-12-14)16(22)18-13-9-5-3-6-10-13/h3-12H,1-2H3,(H,17,21)(H,18,22)
InChIKeySZKVVISNPFCRRF-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.24
Rot. Bonds2

About 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea

1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea (PubChem CID 88817673) has the molecular formula C16H18N4S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea
PubChem CID88817673
Molecular FormulaC16H18N4S2
Molecular Weight330.48 g/mol
Exact Mass330.10
IUPAC Name1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea
SMILESCNC(=S)N(C)N(C(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N4S2/c1-17-15(21)19(2)20(14-11-7-4-8-12-14)16(22)18-13-9-5-3-6-10-13/h3-12H,1-2H3,(H,17,21)(H,18,22)
InChIKeySZKVVISNPFCRRF-UHFFFAOYSA-N
XLogP3.24
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
1-anilino-1,3-diphenylthiourea
CID 71327325
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(N-carbamoylanilino)-1-methyl-3-phenylurea
CID 57010745
1,1-dibutyl-3-phenylthiourea
CID 3101699
N-phenyl-N-(phenylcarbamothioyl)formamide
CID 110272511
1-ethyl-1-(3-methylphenyl)-3-phenylthiourea
CID 115577646
1-(methylamino)-3-phenylthiourea
CID 13456646
1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 116508176
1-(2-hydroxyethyl)-1,3-diphenylthiourea
CID 838392
1-[2-(diethylamino)ethyl]-1,3-diphenylthiourea
CID 5140739
1,1-bis(4-hydroxyphenyl)-3-phenylthiourea
CID 4673242

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea?
The IUPAC name of 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea (CID 88817673) is 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea.
What is the SMILES notation for 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea?
The canonical SMILES for 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea is CNC(=S)N(C)N(C(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea?
The InChIKey is SZKVVISNPFCRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S2/c1-17-15(21)19(2)20(14-11-7-4-8-12-14)16(22)18-13-9-5-3-6-10-13/h3-12H,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea?
1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea has a molecular weight of 330.48 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea is sourced from PubChem (CID 88817673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).